23 results on '"Dehestani, Maryam"'
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2. Non-adiabatic Coupling in the Potential Energy Surfaces of SO2 Molecule
3. Effect of silver ion on Bis-GMA structure: computational chemistry study
4. Investigation of nonadiabatic coupling and diabatic electronic population dynamics on F 2 O + cation within multi reference configuration interaction calculations
5. Self-assembly of the surfactant mixtures on graphene in the presence of electrolyte: a molecular simulation study
6. Correction to: Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations
7. Theoretical studies of the paracetamol and phenacetin adsorption on single-wall boron-nitride nanotubes: a DFT and MD investigation
8. Investigation of the interaction of hypoxia-inducible factor 1-alpha inhibitor, IDF-11774, with heat shock protein, HSP70, using quantum chemistry calculations
9. Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations
10. Molecular Dynamics Simulation of Paracetamol Drug Adsorption on Boron Nitride Nanotube: Effects of Temperature, Nanotube Length, Diameter, and Chirality
11. Nonadiabatic coupling and diabatic electronic population dynamics on 1 1 A 2 and 1 1 B 1 states of ozone molecule
12. Dispersion of graphene using surfactant mixtures: Experimental and molecular dynamics simulation studies
13. Anharmonic 1D actuator model including electrostatic and Casimir forces with fractional damping perturbed by an external force
14. Interaction of photosynthetic pigments with single-walled carbon nanotube (15, 15): a molecular dynamics study
15. Oleuropein interactions with inner and outer surface of different types of carbon nanotubes: Insights from molecular dynamic simulation
16. Computational study on transfer of L-ascorbic acid by UlaA throughEscherichia colimembrane
17. QTAIM investigations of decorated graphyne and boron nitride for Li detection
18. Effects of Displacement–Distortion of Potential Energy Surfaces on Nonadiabatic Electron Transfers via Conical Intersections: Application to SO2 and trans-1,3,5-Hexatriene
19. Theoretical investigation of the mechanism and kinetics of the CH3NH2 +O(3P) reaction
20. QTAIM investigation of bis(pyrazol-1-yl)methane derivative and its Zn(II) complexes (ZnLX2, X=Cl, Br or I)
21. Theoretical investigation of electronic excitation transfer between chlorophylls in light-harvesting antenna of photosystem ii using quantum computers
22. Vibrational mode analysis for the multichannel reaction of CH3Cl + OH
23. Multichannel RRKM study on the mechanism and kinetics of the CH3Cl + OH reaction
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